N-[(3R,4R)-3-hydroxy-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 598661
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: COc1cc2CCCc2cc1CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-28-21-12-16-6-4-5-15(16)11-17(21)13-25-10-8-18(20(26)14-25)24-22(27)19-7-2-3-9-23-19/h2-3,7,9,11-12,18,20,26H,4-6,8,10,13-14H2,1H3,(H,24,27)/t18-,20-/m1/s1
• InChIKey: LWHCUXNTQQAHCO-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04516917
• LogD (pH = 7.4): 1.7177011
• Log P: 2.126739
• 摩尔折射率: 108.0094 cm^3
• 极化性: 41.484825 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.22
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5